6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C20H14ClFN4O3S2 — CID 171903200

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O3S2/c1-8-24-13-6-23-7-14(17(13)30-8)26-19(27)18-12(25-20(26)28)5-16(31-18)9-3-15(29-2)11(22)4-10(9)21/h3-7,12,18H,1-2H3,(H,25,28)
InChIKeyCEUKCNXGJQEWGI-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.38
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903200) has the molecular formula C20H14ClFN4O3S2 and a molecular weight of 476.94 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903200
Molecular FormulaC20H14ClFN4O3S2
Molecular Weight476.94 g/mol
Exact Mass476.02
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O3S2/c1-8-24-13-6-23-7-14(17(13)30-8)26-19(27)18-12(25-20(26)28)5-16(31-18)9-3-15(29-2)11(22)4-10(9)21/h3-7,12,18H,1-2H3,(H,25,28)
InChIKeyCEUKCNXGJQEWGI-UHFFFAOYSA-N
XLogP4.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903200) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5nc(C)sc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CEUKCNXGJQEWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S2/c1-8-24-13-6-23-7-14(17(13)30-8)26-19(27)18-12(25-20(26)28)5-16(31-18)9-3-15(29-2)11(22)4-10(9)21/h3-7,12,18H,1-2H3,(H,25,28).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 476.94 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).